(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol

C15H24O3 — CID 134993944

IUPAC(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol
SMILESCC1(C)C2=CCC3(C[C@@]2(C)CC[C@@H]1O)OCCO3
InChIInChI=1S/C15H24O3/c1-13(2)11-4-7-15(17-8-9-18-15)10-14(11,3)6-5-12(13)16/h4,12,16H,5-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyPHNBCZYVFBEMCE-GXTWGEPZSA-N
MW252.35 g/mol
LogP2.64
Rot. Bonds

About (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol

(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol (PubChem CID 134993944) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol.

Molecular Properties

Compound Name(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol
PubChem CID134993944
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol
SMILESCC1(C)C2=CCC3(C[C@@]2(C)CC[C@@H]1O)OCCO3
InChIInChI=1S/C15H24O3/c1-13(2)11-4-7-15(17-8-9-18-15)10-14(11,3)6-5-12(13)16/h4,12,16H,5-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyPHNBCZYVFBEMCE-GXTWGEPZSA-N
XLogP2.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol?
The IUPAC name of (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol (CID 134993944) is (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol.
What is the SMILES notation for (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol?
The canonical SMILES for (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol is CC1(C)C2=CCC3(C[C@@]2(C)CC[C@@H]1O)OCCO3.
What is the InChIKey of (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol?
The InChIKey is PHNBCZYVFBEMCE-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)11-4-7-15(17-8-9-18-15)10-14(11,3)6-5-12(13)16/h4,12,16H,5-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol?
(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol has a molecular weight of 252.35 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol is sourced from PubChem (CID 134993944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).